Stacking Fault Induced Symmetry Breaking in van der Waals Nanowires

Sutter, Eli; Komsa, Hannu-Pekka; Puretzky, Alexander A.; Unocic, Raymond R.; Sutter, Peter

doi:10.1021/acsnano.2c09172

Stacking Fault Induced Symmetry Breaking in van der Waals Nanowires

Journal Article · Mon Nov 21 23:00:00 EST 2022 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.2c09172· OSTI ID:1907221

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University of Nebraska, Lincoln, NE (United States)
University of Oulu (Finland)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

While traditional ferroelectrics are based on polar crystals in bulk or thin film form, two-dimensional and layered materials can support mechanisms for symmetry breaking between centrosymmetric building blocks, e.g., by creating low-symmetry interfaces in van der Waals stacks. Here, we introduce an approach toward symmetry breaking in van der Waals crystals that relies on the spontaneous incorporation of stacking faults in a nonpolar bulk layer sequence. The concept is realized in nanowires consisting of Se-rich group IV monochalcogenide (GeSe_1–xS_x) alloys, obtained by vapor–liquid–solid growth. The single crystalline wires adopt a layered structure in which the nonpolar A-B bulk stacking along the nanowire axis is interrupted by single-layer stacking faults with local A-A' stacking. Density functional theory explains this behavior by a reduced stacking fault formation energy in GeSe (or Se-rich GeSe_1–xS_xalloys). Computations demonstrate that, similar to monochalcogenide monolayers, the inserted A-layers should show a spontaneous electric polarization with a switching barrier consistent with a Curie temperature above room temperature. Second-harmonic generation signals are consistent with a variable density of stacking faults along the wires. Here, our results point to possible routes for designing ferroelectrics via the layer stacking in van der Waals crystals.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1907221

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 12 Vol. 16; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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